Performance optimization of reactive molecular dynamics simulations with dynamic charge distribution models on distributed memory platforms

2019 ◽  
Author(s):  
Kurt A. O'Hearn ◽  
Abdullah Alperen ◽  
Hasan Metin Aktulga
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Charge Distribution ◽  
Performance Optimization ◽  
Distributed Memory ◽  
Distribution Models ◽  
Reactive Molecular Dynamics ◽  
Dynamic Charge ◽  
Dynamics Simulations

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

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